Np mrd loader

Record Information
Version2.0
Created at2025-04-02 11:21:52 UTC
Updated at2025-07-30 22:16:03 UTC
NP-MRD IDNP0350899
Natural Product DOIhttps://doi.org/10.57994/3884
Secondary Accession NumbersNone
Natural Product Identification
Common Nameasperfatsine E
Description Based on a literature review very few articles have been published on asperfatsine E.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H41N3O4
Average Mass507.6750 Da
Monoisotopic Mass507.30971 Da
IUPAC Name(3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-6-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methylpiperazine-2,5-dione
Traditional Name(3Z,6S)-3-({7-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-6-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl}methylidene)-6-methylpiperazine-2,5-dione
CAS Registry NumberNot Available
SMILES
COC(C)(C)[C@@H](O)CC1=C2NC(=C(\C=C3/NC(=O)[C@H](C)NC3=O)C2=CC=C1CC=C(C)C)C(C)(C)C=C
InChI Identifier
InChI=1S/C30H41N3O4/c1-10-29(5,6)26-22(15-23-28(36)31-18(4)27(35)32-23)20-14-13-19(12-11-17(2)3)21(25(20)33-26)16-24(34)30(7,8)37-9/h10-11,13-15,18,24,33-34H,1,12,16H2,2-9H3,(H,31,36)(H,32,35)/b23-15-/t18-,24-/m0/s1
InChI KeyDDYTTZAAOYMWQH-BPXFCJCUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)chenweihao17@mails.ucas.ac.cnUniversity of Chinese Academy of SciencesChen Weihao2025-04-02View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus sp. SCSIO41034
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.15ChemAxon
pKa (Strongest Acidic)11.49ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.45 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity150.64 m³·mol⁻¹ChemAxon
Polarizability57.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References